(3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[4-(3-isocyanophenyl)phenyl]azetidin-2-one

C37H38F2N2O2Si — CID 59643911

IUPAC(3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[4-(3-isocyanophenyl)phenyl]azetidin-2-one
SMILES[C-]#[N+]c1cccc(-c2ccc([C@@H]3[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C37H38F2N2O2Si/c1-37(2,3)44(5,6)43-34(26-14-16-29(38)17-15-26)23-22-33-35(41(36(33)42)32-20-18-30(39)19-21-32)27-12-10-25(11-13-27)28-8-7-9-31(24-28)40-4/h7-21,24,33-35H,22-23H2,1-3,5-6H3/t33-,34+,35-/m1/s1
InChIKeyIDMNKZXFROSUFR-GVBYMILNSA-N
MW608.81 g/mol
LogP10.43
Rot. Bonds9

About (3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[4-(3-isocyanophenyl)phenyl]azetidin-2-one

(3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[4-(3-isocyanophenyl)phenyl]azetidin-2-one (PubChem CID 59643911) has the molecular formula C37H38F2N2O2Si and a molecular weight of 608.81 g/mol. Its IUPAC name is (3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[4-(3-isocyanophenyl)phenyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[4-(3-isocyanophenyl)phenyl]azetidin-2-one
PubChem CID59643911
Molecular FormulaC37H38F2N2O2Si
Molecular Weight608.81 g/mol
Exact Mass608.27
IUPAC Name(3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[4-(3-isocyanophenyl)phenyl]azetidin-2-one
SMILES[C-]#[N+]c1cccc(-c2ccc([C@@H]3[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C37H38F2N2O2Si/c1-37(2,3)44(5,6)43-34(26-14-16-29(38)17-15-26)23-22-33-35(41(36(33)42)32-20-18-30(39)19-21-32)27-12-10-25(11-13-27)28-8-7-9-31(24-28)40-4/h7-21,24,33-35H,22-23H2,1-3,5-6H3/t33-,34+,35-/m1/s1
InChIKeyIDMNKZXFROSUFR-GVBYMILNSA-N
XLogP10.43
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.81
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[4-(3-isocyanophenyl)phenyl]azetidin-2-one?
The IUPAC name of (3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[4-(3-isocyanophenyl)phenyl]azetidin-2-one (CID 59643911) is (3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[4-(3-isocyanophenyl)phenyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[4-(3-isocyanophenyl)phenyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[4-(3-isocyanophenyl)phenyl]azetidin-2-one is [C-]#[N+]c1cccc(-c2ccc([C@@H]3[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)c1.
What is the InChIKey of (3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[4-(3-isocyanophenyl)phenyl]azetidin-2-one?
The InChIKey is IDMNKZXFROSUFR-GVBYMILNSA-N. The full InChI is InChI=1S/C37H38F2N2O2Si/c1-37(2,3)44(5,6)43-34(26-14-16-29(38)17-15-26)23-22-33-35(41(36(33)42)32-20-18-30(39)19-21-32)27-12-10-25(11-13-27)28-8-7-9-31(24-28)40-4/h7-21,24,33-35H,22-23H2,1-3,5-6H3/t33-,34+,35-/m1/s1.
What are the key properties of (3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[4-(3-isocyanophenyl)phenyl]azetidin-2-one?
(3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[4-(3-isocyanophenyl)phenyl]azetidin-2-one has a molecular weight of 608.81 g/mol, XLogP of 10.43, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[4-(3-isocyanophenyl)phenyl]azetidin-2-one is sourced from PubChem (CID 59643911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).